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求助晶体结构，急！！！！！
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求以下物质的晶胞参数及原子坐标： Cu(OH)2 CuO ZnCO3 ZnO CaCO3 CaO 请高手们指点，万分感谢！！！！ |
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xiexie99
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Aweskit(金币+2,VIP+0):提供了很详细的帮助
Aweskit(金币+2,VIP+0):提供了很详细的帮助
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*data for ICSD #94004 Coll Code 94004 Rec Date 2003/04/01 Chem Name Zinc Oxide Structured Zn O Sum O1 Zn1 ANX AX D(calc) 5.69 Title Crystal structure of ZnO:Li at 293K and 19K by X-ray diffraction Author(s) Yoshio, K.;Onodera, A.;Satoh, H.;Sakagami, N.;Yamashita, H. Reference Ferroelectrics (2001), 264, 133-138 Unit Cell 3.2465(8) 3.2465(8) 5.2030(19) 90 90 120 Vol 47.49 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 R Value 0.038 Red Cell P 3.246 3.246 5.203 90 90 120 47.491 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Temperature in Kelvin: 19 Atom # OX SITE x y z SOF H Zn 1 +2 2 b 0.3333 0.6667 0.3812(3) 1. 0 O 1 -2 2 b 0.3333 0.6667 0. 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Zn1 Zn2+ 0.0033(1) 0.0033(1) 0.0029(1) 0.0017(1) 0. 0. O1 O2- 0.0051(1) 0.0051(1) 0.0041(3) 0.0026(1) 0. 0. *end for ICSD #94004 *data for ICSD #100679 Coll Code 100679 Rec Date 1981/12/31 Mod Date 1999/01/19 Chem Name Zinc Carbonate Structured Zn (C O3) Sum C1 O3 Zn1 ANX ABX3 Min Name Smithsonite D(calc) 4.43 Title Crystal structure refinements of Magnesite, Calcite, Rhodochrosite, Siderite, Smithonite, and Dolomite, with the discussion of some aspects of the stereochemistry of Calcite type carbonates Author(s) Effenberger, H.;Mereiter, K.;Zemann, J. Reference Zeitschrift fuer Kristallographie (149,1979-) (1981), 156, 233-243 Unit Cell 4.6526(7) 4.6526(7) 15.0257(22) 90. 90. 120. Vol 281.68 Z 6 Space Group R -3 c H SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a R Value 0.013 Red Cell RH 4.652 4.652 5.683 65.838 65.838 60 93.893 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments PDF 8-449, with traces of Mg, Fe, Mn Compound with mineral name: Smithsonite The structure has been assigned a PDF number: 8-449 Atom # OX SITE x y z SOF H Zn 1 +2 6 b 0 0 0 1. 0 C 1 +4 6 a 0 0 0.25 1. 0 O 1 -2 18 e 0.27636(11) 0 0.25 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Zn1 Zn2+ 0.00520(6) 0.00520(6) 0.00513(7) 0.00260(3) 0 0 C1 C4+ 0.00384(22) 0.00384(22) 0.00399(31) 0.00192(11) 0 0 O1 O2- 0.00446(13) 0.00638(18) 0.00711(16) 0.00319(9) -.00071(7) -.00142(14) *end for ICSD #100679 *data for ICSD #90486 Coll Code 90486 Rec Date 2002/04/01 Chem Name Calcium Oxide Structured Ca O Sum Ca1 O1 ANX AX D(calc) 3.35 Title Stability of the layered Sr3 Ti2 O7 structure in La1.2 (Sr1-x Cax)1.8 Mn2 O7 Author(s) Ganguly, R.;Siruguri, V.;Gopalakrishnan, I.K.;Yakhmi, J.V. Reference Journal of Physics: Condensed Matter (2000), 12, 1683-1689 Unit Cell 4.8071(1) 4.8071(1) 4.8071(1) 90. 90. 90. Vol 111.08 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a R Value 0.1 Red Cell F 3.399 3.399 3.399 60 60 60 27.771 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Modulated structure first part structure see col-no.90486 Rietveld profile refinement applied Structure type : NaCl X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 4 a 0 0 0 1. 0 1.33 O 1 -2 4 b 0.5 0.5 0.5 1. 0 1.33 *end for ICSD #90486 *data for ICSD #52152 Coll Code 52152 Rec Date 2003/04/01 Mod Date 2005/10/01 Chem Name Calcium Carbonate Structured Ca (C O3) Sum C1 Ca1 O3 ANX ABX3 Min Name Aragonite D(calc) 2.93 Title Lattice-dynamical estimation of atomic displacement parameters in carbonates: Calcite and aragonite Ca C O3, dolomite Ca Mg (C O3)2, and magnesite Mg C O3 Author(s) Pilati, T.;Demartin, F.;Gramaccioli, C.M. Reference Acta Crystallographica B (39,1983-) (1998), 54, 515-523 Journal of Solid State Chemistry (1999), 146, 73-78 Unit Cell 5.7407(4) 4.9611(4) 7.9672(6) 90. 90. 90. Vol 226.91 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c3 R Value 0.014 Red Cell P 4.961 5.740 7.967 89.999 89.999 90 226.907 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Cell and positional parameters from 32100 Calculated Uik: Ca: .0080, .0079, .0085, .0011; C: .0070, .0076, .0074, -.0001; O1: .0121, .0166, .0072, -.0009; O2: .0133, .0087, .0128, -.0002, .0011, .0023 Zero-point contribution to Uik: Ca: .0024, .0024, .0026, .0000; C: .0030, .0027, .0000, .0027, O1: .0047, .0052, .0026, -.0002; O2: .0050, .0030, .0043, .0000, .0002, .0008 Cell from 2nd ref. (Lucas et al.) at 692 K: 5.8326(22), 4.9798(8), 8.0327(20), stable up to 723 K, above calcite Compound with mineral name: Aragonite The structure has been assigned a PDF number: 41-1475 Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0.24046(8) 0.25 0.41508(5) 1. 0 C 1 +4 4 c 0.08518(6) 0.25 0.76211(4) 1. 0 O 1 -2 4 c 0.09557(8) 0.25 0.92224(4) 1. 0 O 2 -2 8 d 0.08726(5) 0.47347(5) 0.68065(3) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ca1 Ca2+ 0.0084 0.0084 0.0085 0 0.0003 0 C1 C4+ 0.0051 0.0056 0.0073 0 0.0001 0 O1 O2- 0.0111 0.0143 0.0069 0 -0.0007 0 O2 O2- 0.0117 0.0065 0.0117 -0.0002 0.0011 0.0023 *end for ICSD #52152 *data for ICSD #68459 Coll Code 68459 Rec Date 1991/07/10 Mod Date 2005/10/01 Chem Name Copper Hydroxide Structured Cu (O H)2 Sum H2 Cu1 O2 ANX AX2 Min Name Spertiniite D(calc) 3.95 Title Structure of copper(II) hydroxide, Cu (O H)2 Author(s) Oswald, H.R.;Reller, A.;Schmalle, H.W.;Dubler, E. Reference Acta Crystallographica C (39,1983-) (1990), 46, 2279-2284 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 2.9471(5) 10.593(1) 5.2564(7) 90. 90. 90. Vol 164.1 Z 4 Space Group C m c 21 SG Number 36 Cryst Sys orthorhombic Pearson oS20 Wyckoff a3 R Value 0.042 Red Cell C 2.947 5.256 5.497 90 105.547 89.999 82.049 Trans Red -1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.500 0.500 0.000 Comments R(Cmcm)=0.0409 Stable up to 333 K (2nd ref., Tomaszewski), above Cmcm Compound with mineral name: Spertiniite The structure has been assigned a PDF number: 35-505 Temperature in Kelvin: 295 Calculated density unusual but tolerable. Atom # OX SITE x y z SOF H ITF(U) Cu 1 +2 4 a 0.5 0.6820(1) 0.25 1. 0 0 O 1 -2 4 a 0 0.5583(4) 0.2534(20) 1. 0 0 O 2 -2 4 a 0 0.7994(4) 0.1967(9) 1. 0 0 H 1 +1 4 a 0 0.5058(23) 0.4118(24) 1. 0 0.027(2) H 2 +1 4 a 0 0.9001(23) 0.1914(24) 1. 0 0.032(2) Lbl Type U11 U22 U33 U12 U13 U23 Cu1 Cu2+ 0.0083(2) 0.0076(2) 0.0098(2) -.0009(11) 0 0 O1 O2- 0.0125(12) 0.0083(12) 0.0168(12) 0.0047(22) 0 0 O2 O2- 0.0099(13) 0.0064(14) 0.0039(17) 0.0008(11) 0 0 *end for ICSD #68459 注：有些有好几种空间群，我只取了其中之一。 [ Last edited by xiexie99 on 2008-7-31 at 11:21 ] |
7楼2008-07-31 11:18:25
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Aweskit(金币+1,VIP+0):提供了一种物质的原子坐标
Aweskit(金币+1,VIP+0):提供了一种物质的原子坐标
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data_92366-ICSD _database_code_ICSD 92366 _audit_creation_date 2002-10-01 00:00:00 _chemical_name_systematic 'Copper oxide' _chemical_formula_structural 'Cu O' _chemical_formula_sum 'Cu1 O1' _publ_section_title 'Cu1 O1' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Transaction of the Material Research Society of Japan' 2000 25 1199 1202 TMRJE3 loop_ _publ_author_name 'Yamada, H.;Soejima, Y.;Zheng, X.G.;Kawaminami, M.' _cell_length_a 4.682(1) _cell_length_b 3.4199(6) _cell_length_c 5.1252(9) _cell_angle_alpha 90. _cell_angle_beta 99.73(2) _cell_angle_gamma 90. _cell_volume 80.88 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _refine_ls_R_factor_all 0.087000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y, z+1/2' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Cu1 Cu2+ 4 c 0.25 0.25 0 0. 1. O1 O2- 4 e 0 0.416(4) 0.25 0. 1. #End of data_92366-ICSD |
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